#------------------------------------------------------------------------------
#$Date: 2022-02-16 02:09:08 +0200 (Wed, 16 Feb 2022) $
#$Revision: 272986 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/95/7709538.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7709538
loop_
_publ_author_name
'Pflock, Stephan'
'Langer, Frauke'
'Reil, Michaela'
'Strinitz, Lisa'
'Lorenz, Rebecca'
'Hübner, Eike G.'
'Burzlaff, Nicolai'
_publ_section_title
;
   p-Block metal complexes with bis(pyrazol-1-yl)acetato ligands
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT04040E
_journal_year                    2022
_chemical_formula_moiety         'C24 H30 Ga N8 O4, Cl O4, C H2 Cl2'
_chemical_formula_sum            'C25 H32 Cl3 Ga N8 O8'
_chemical_formula_weight         748.65
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-06-08
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2021-10-21 deposited with the CCDC.	2022-02-07 downloaded from the CCDC.
;
_cell_angle_alpha                101.090(4)
_cell_angle_beta                 103.231(4)
_cell_angle_gamma                106.077(4)
_cell_formula_units_Z            2
_cell_length_a                   9.7565(5)
_cell_length_b                   12.3535(6)
_cell_length_c                   14.4351(7)
_cell_measurement_reflns_used    7904
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      29.3260
_cell_measurement_theta_min      3.8860
_cell_volume                     1565.39(15)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -85.00   17.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.3916  -57.0000   30.0000 102

#__ type_ start__ end____ width___ exp.time_
  2 omega  -40.00   62.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.3916   57.0000 -180.0000 102

#__ type_ start__ end____ width___ exp.time_
  3 omega  -16.00   85.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       12.0166   57.0000  -30.0000 101

#__ type_ start__ end____ width___ exp.time_
  4 omega  -62.00   37.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       12.0166  -38.0000  -30.0000 99
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0228118000
_diffrn_orient_matrix_UB_12      -0.0400362000
_diffrn_orient_matrix_UB_13      0.0272676000
_diffrn_orient_matrix_UB_21      0.0529374000
_diffrn_orient_matrix_UB_22      -0.0265199000
_diffrn_orient_matrix_UB_23      -0.0097434000
_diffrn_orient_matrix_UB_31      0.0544474000
_diffrn_orient_matrix_UB_32      0.0394057000
_diffrn_orient_matrix_UB_33      0.0437645000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.850
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17048
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.608
_diffrn_reflns_theta_min         3.014
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.196
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.4462
_exptl_crystal_size_mid          0.1945
_exptl_crystal_size_min          0.0672
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         7502
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0276P)²+1.0502P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0799
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6546
_reflns_number_total             7502
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt04040e2.cif
_cod_data_source_block           buni160913a
_cod_original_cell_volume        1565.38(14)
_cod_database_code               7709538
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H N O Cl Ga'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H91C)=Sof(H91D)=Sof(Cl3B)=1-FVAR(1)
 Sof(Cl3A)=Sof(H91A)=Sof(H91B)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C3(H3), C1(H1)
3.b Secondary CH2 refined with riding coordinates:
 C91(H91A,H91B), C91(H91C,H91D)
3.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C42(H42), C22(H22), C32(H32)
3.d Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C81(H81A,H81B,H81C), C61(H61A,H61B,H61C), C62(H62A,H62B,
 H62C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C52(H52A,H52B,H52C), C82(H82A,
 H82B,H82C)
;
_olex2_date_sample_data_collection 2016-09-13
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.74377(2) 0.75715(2) 0.74410(2) 0.00954(6) Uani 1 1 d . . . . .
Cl1 Cl 0.05489(7) 0.37209(5) 0.75630(4) 0.02859(13) Uani 1 1 d . . . . .
Cl2 Cl 0.24589(7) 0.03839(5) 0.69130(4) 0.03123(14) Uani 1 1 d . . . . .
Cl3A Cl 0.498(2) 0.2510(14) 0.806(3) 0.079(5) Uani 0.35(4) 1 d . . P A 1
O3 O 0.86357(14) 0.71234(11) 0.66474(9) 0.0122(3) Uani 1 1 d . . . . .
O1 O 0.62299(14) 0.80588(12) 0.82073(9) 0.0125(3) Uani 1 1 d . . . . .
O4 O 1.09217(15) 0.73843(12) 0.65114(9) 0.0161(3) Uani 1 1 d . . . . .
O2 O 0.40070(16) 0.80935(14) 0.82945(10) 0.0220(3) Uani 1 1 d . . . . .
N11 N 0.64385(17) 0.82289(14) 0.63530(11) 0.0123(3) Uani 1 1 d . . . . .
N41 N 0.84478(17) 0.69242(14) 0.85004(11) 0.0117(3) Uani 1 1 d . . . . .
N31 N 0.91728(18) 0.91342(14) 0.81326(11) 0.0129(3) Uani 1 1 d . . . . .
N22 N 0.43050(17) 0.61196(13) 0.64700(11) 0.0109(3) Uani 1 1 d . . . . .
N12 N 0.49285(17) 0.79803(13) 0.61530(11) 0.0107(3) Uani 1 1 d . . . . .
N21 N 0.56981(17) 0.60333(13) 0.67696(11) 0.0115(3) Uani 1 1 d . . . . .
N32 N 1.05588(17) 0.90449(14) 0.84389(11) 0.0120(3) Uani 1 1 d . . . . .
N42 N 0.99413(17) 0.71272(14) 0.86438(11) 0.0120(3) Uani 1 1 d . . . . .
O5 O 0.0587(2) 0.29838(16) 0.66707(11) 0.0371(4) Uani 1 1 d . . . . .
O6 O 0.0587(2) 0.48534(16) 0.74258(13) 0.0412(5) Uani 1 1 d . . . . .
O8 O 0.1817(2) 0.38546(18) 0.83693(12) 0.0417(5) Uani 1 1 d . . . . .
C41 C 0.8068(2) 0.63204(16) 0.91341(13) 0.0133(4) Uani 1 1 d . . . . .
C4 C 1.0067(2) 0.74226(16) 0.70011(13) 0.0111(4) Uani 1 1 d . . . . .
C11 C 0.6835(2) 0.87473(16) 0.56764(13) 0.0140(4) Uani 1 1 d . . . . .
O7 O -0.0800(2) 0.3222(2) 0.77956(15) 0.0508(5) Uani 1 1 d . . . . .
C2 C 0.4824(2) 0.78612(16) 0.78313(13) 0.0121(4) Uani 1 1 d . . . . .
C13 C 0.4361(2) 0.83044(16) 0.53411(13) 0.0134(4) Uani 1 1 d . . . . .
C23 C 0.3276(2) 0.50717(17) 0.59210(13) 0.0131(4) Uani 1 1 d . . . . .
C12 C 0.5565(2) 0.88092(17) 0.50358(13) 0.0150(4) Uani 1 1 d . . . . .
H12 H 0.5537 0.9131 0.4503 0.018 Uiso 1 1 calc R . . . .
C51 C 0.8422(2) 0.91816(19) 0.56730(15) 0.0204(4) Uani 1 1 d . . . . .
H51A H 0.9026 0.9722 0.6302 0.031 Uiso 1 1 calc GR . . . .
H51B H 0.8483 0.9570 0.5160 0.031 Uiso 1 1 calc GR . . . .
H51C H 0.8777 0.8532 0.5554 0.031 Uiso 1 1 calc GR . . . .
C42 C 0.9331(2) 0.61534(17) 0.96847(14) 0.0161(4) Uani 1 1 d . . . . .
H42 H 0.9369 0.5761 1.0174 0.019 Uiso 1 1 calc R . . . .
C81 C 0.6507(2) 0.59214(19) 0.91971(15) 0.0192(4) Uani 1 1 d . . . . .
H81A H 0.6120 0.6557 0.9218 0.029 Uiso 1 1 calc GR . . . .
H81B H 0.6510 0.5669 0.9786 0.029 Uiso 1 1 calc GR . . . .
H81C H 0.5890 0.5282 0.8628 0.029 Uiso 1 1 calc GR . . . .
C21 C 0.5532(2) 0.49060(17) 0.64182(13) 0.0139(4) Uani 1 1 d . . . . .
C33 C 1.1580(2) 1.00869(17) 0.90134(13) 0.0151(4) Uani 1 1 d . . . . .
C22 C 0.4036(2) 0.42860(17) 0.58887(14) 0.0157(4) Uani 1 1 d . . . . .
H22 H 0.3628 0.3488 0.5572 0.019 Uiso 1 1 calc R . . . .
C3 C 1.0713(2) 0.78992(16) 0.81449(13) 0.0116(4) Uani 1 1 d . . . . .
H3 H 1.1775 0.7984 0.8341 0.014 Uiso 1 1 calc R . . . .
C1 C 0.4159(2) 0.72716(16) 0.66972(13) 0.0110(4) Uani 1 1 d . . . . .
H1 H 0.3097 0.7188 0.6493 0.013 Uiso 1 1 calc R . . . .
C61 C 0.6812(2) 0.44627(18) 0.66209(15) 0.0188(4) Uani 1 1 d . . . . .
H61A H 0.7615 0.4921 0.6431 0.028 Uiso 1 1 calc GR . . . .
H61B H 0.6500 0.3658 0.6248 0.028 Uiso 1 1 calc GR . . . .
H61C H 0.7147 0.4523 0.7314 0.028 Uiso 1 1 calc GR . . . .
C31 C 0.9324(2) 1.02534(17) 0.85101(14) 0.0154(4) Uani 1 1 d . . . . .
C43 C 1.0507(2) 0.66767(17) 0.93696(13) 0.0142(4) Uani 1 1 d . . . . .
C32 C 1.0812(2) 1.08690(18) 0.90598(14) 0.0192(4) Uani 1 1 d . . . . .
H32 H 1.1212 1.1661 0.9396 0.023 Uiso 1 1 calc R . . . .
C62 C 0.1683(2) 0.49265(18) 0.54832(14) 0.0170(4) Uani 1 1 d . . . . .
H62A H 0.1269 0.5155 0.6001 0.025 Uiso 1 1 calc GR . . . .
H62B H 0.1140 0.4121 0.5126 0.025 Uiso 1 1 calc GR . . . .
H62C H 0.1610 0.5409 0.5039 0.025 Uiso 1 1 calc GR . . . .
C71 C 0.8043(2) 1.07023(18) 0.83239(16) 0.0215(4) Uani 1 1 d . . . . .
H71A H 0.7566 1.0502 0.7625 0.032 Uiso 1 1 calc GR . . . .
H71B H 0.8403 1.1538 0.8588 0.032 Uiso 1 1 calc GR . . . .
H71C H 0.7336 1.0356 0.8639 0.032 Uiso 1 1 calc GR . . . .
C72 C 1.3186(2) 1.02515(19) 0.94457(15) 0.0210(4) Uani 1 1 d . . . . .
H72A H 1.3269 0.9650 0.9766 0.031 Uiso 1 1 calc GR . . . .
H72B H 1.3671 1.1005 0.9920 0.031 Uiso 1 1 calc GR . . . .
H72C H 1.3654 1.0206 0.8929 0.031 Uiso 1 1 calc GR . . . .
C52 C 0.2742(2) 0.81146(18) 0.49251(14) 0.0170(4) Uani 1 1 d . . . . .
H52A H 0.2176 0.7302 0.4798 0.026 Uiso 1 1 calc GR . . . .
H52B H 0.2580 0.8338 0.4318 0.026 Uiso 1 1 calc GR . . . .
H52C H 0.2427 0.8581 0.5390 0.026 Uiso 1 1 calc GR . . . .
C82 C 1.2105(2) 0.67603(19) 0.96870(15) 0.0201(4) Uani 1 1 d . . . . .
H82A H 1.2308 0.6266 0.9174 0.030 Uiso 1 1 calc GR . . . .
H82B H 1.2306 0.6512 1.0280 0.030 Uiso 1 1 calc GR . . . .
H82C H 1.2732 0.7556 0.9812 0.030 Uiso 1 1 calc GR . . . .
C91 C 0.3160(3) 0.1916(2) 0.74174(19) 0.0348(6) Uani 1 1 d . . . . .
H91A H 0.2983 0.2274 0.6880 0.042 Uiso 0.35(4) 1 calc R . P A 1
H91B H 0.2585 0.2123 0.7847 0.042 Uiso 0.35(4) 1 calc R . P A 1
H91C H 0.2804 0.2133 0.7977 0.042 Uiso 0.65(4) 1 calc R . P A 2
H91D H 0.2825 0.2296 0.6925 0.042 Uiso 0.65(4) 1 calc R . P A 2
Cl3B Cl 0.5159(4) 0.2362(5) 0.7807(3) 0.0435(9) Uani 0.65(4) 1 d . . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 -10 -12 0.0943 0.0043 -9.9845 -11.9934 0.0726 0.3819 -0.9181
0 -2 20 0.0744 0.0082 -2.0070 19.9789 0.6249 -0.1410 0.7957
-8 -10 2 0.1894 -7.9791 -9.9958 1.9979 0.6367 -0.1768 -0.7409
0 11 12 0.1000 -0.0051 10.9835 11.9939 -0.1126 -0.4084 0.9574
-10 14 5 0.1581 -9.9948 13.9774 5.0092 -0.1950 -0.9486 0.2258
-12 13 1 0.1857 -11.9923 12.9790 1.0140 -0.2184 -0.9889 -0.0971
1 -15 14 0.0388 1.0153 -14.9906 13.9773 0.9581 0.3151 0.0763
0 -15 13 0.0377 0.0165 -14.9907 12.9789 0.9537 0.2720 -0.0218
0 -17 8 0.0602 0.0165 -16.9864 7.9829 0.8974 0.3736 -0.3191
12 -12 1 0.1700 11.9921 -11.9809 0.9846 0.2330 0.9430 0.2239
1 14 -16 0.0250 0.9818 13.9937 -15.9771 -1.0183 -0.1635 -0.0943
0 13 -16 0.0233 -0.0159 12.9941 -15.9770 -0.9555 -0.1898 -0.1880
0 -13 16 0.0439 0.0159 -12.9941 15.9770 0.9555 0.1898 0.1880
-1 16 -11 0.0443 -1.0152 15.9882 -10.9797 -0.9163 -0.3708 0.0942
0 17 -9 0.0502 -0.0169 16.9869 -8.9819 -0.9246 -0.3639 0.2754
-3 13 -15 0.0652 -3.0110 12.9918 -14.9760 -0.8598 -0.3580 -0.3074
-11 3 16 0.1772 -10.9807 2.9829 15.9929 0.5672 -0.8162 0.2196
-13 1 12 0.1964 -12.9774 0.9855 11.9972 0.5837 -0.8300 -0.1427
8 6 -18 0.1224 7.9772 6.0070 -17.9841 -0.9129 0.4382 -0.1160
0 9 -19 0.0411 -0.0136 8.9995 -18.9762 -0.8774 -0.0545 -0.4766
0 15 -13 0.0304 -0.0165 14.9907 -12.9789 -0.9537 -0.2720 0.0218
-2 16 -12 0.0451 -2.0140 15.9880 -11.9781 -0.9208 -0.4139 -0.0039
-4 -9 19 0.0857 -3.9804 -9.0020 18.9788 0.9687 -0.1569 0.2591
-5 -11 16 0.0948 -4.9783 -10.9992 15.9814 0.9897 -0.1276 -0.0051
0 -10 19 0.0527 0.0144 -9.9985 18.9756 0.9174 0.0810 0.4372
-2 -13 16 0.0553 -1.9811 -12.9953 15.9783 1.0012 0.0841 0.0793
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Ga1 N11 90.37(6) . . ?
O3 Ga1 N41 88.71(6) . . ?
O3 Ga1 N31 88.43(6) . . ?
O3 Ga1 N21 92.54(6) . . ?
O1 Ga1 O3 177.94(5) . . ?
O1 Ga1 N11 87.70(6) . . ?
O1 Ga1 N41 93.21(6) . . ?
O1 Ga1 N31 90.96(6) . . ?
O1 Ga1 N21 88.08(6) . . ?
N41 Ga1 N11 179.05(6) . . ?
N41 Ga1 N31 86.36(6) . . ?
N41 Ga1 N21 93.71(6) . . ?
N31 Ga1 N11 93.37(6) . . ?
N21 Ga1 N11 86.58(6) . . ?
N21 Ga1 N31 179.04(6) . . ?
O6 Cl1 O5 109.62(10) . . ?
O8 Cl1 O5 109.55(11) . . ?
O8 Cl1 O6 109.60(12) . . ?
O7 Cl1 O5 110.67(13) . . ?
O7 Cl1 O6 107.97(12) . . ?
O7 Cl1 O8 109.40(11) . . ?
C4 O3 Ga1 121.62(11) . . ?
C2 O1 Ga1 122.54(11) . . ?
N12 N11 Ga1 116.08(11) . . ?
C11 N11 Ga1 137.00(13) . . ?
C11 N11 N12 106.39(15) . . ?
N42 N41 Ga1 115.64(11) . . ?
C41 N41 Ga1 138.10(13) . . ?
C41 N41 N42 106.25(15) . . ?
N32 N31 Ga1 115.71(11) . . ?
C31 N31 Ga1 137.07(13) . . ?
C31 N31 N32 106.37(15) . . ?
N21 N22 C1 118.32(15) . . ?
C23 N22 N21 111.33(15) . . ?
C23 N22 C1 130.12(16) . . ?
N11 N12 C1 118.20(14) . . ?
C13 N12 N11 111.10(14) . . ?
C13 N12 C1 129.81(16) . . ?
N22 N21 Ga1 116.53(11) . . ?
C21 N21 Ga1 136.85(13) . . ?
C21 N21 N22 106.08(15) . . ?
N31 N32 C3 118.00(15) . . ?
C33 N32 N31 111.24(15) . . ?
C33 N32 C3 130.73(16) . . ?
N41 N42 C3 118.62(14) . . ?
C43 N42 N41 110.95(15) . . ?
C43 N42 C3 129.69(16) . . ?
N41 C41 C42 109.29(17) . . ?
N41 C41 C81 122.49(17) . . ?
C42 C41 C81 128.22(17) . . ?
O3 C4 C3 115.78(15) . . ?
O4 C4 O3 125.16(16) . . ?
O4 C4 C3 119.03(16) . . ?
N11 C11 C12 109.29(17) . . ?
N11 C11 C51 122.15(17) . . ?
C12 C11 C51 128.55(17) . . ?
O1 C2 C1 116.30(15) . . ?
O2 C2 O1 124.76(17) . . ?
O2 C2 C1 118.94(17) . . ?
N12 C13 C12 105.96(16) . . ?
N12 C13 C52 123.53(17) . . ?
C12 C13 C52 130.51(17) . . ?
N22 C23 C22 105.88(17) . . ?
N22 C23 C62 122.35(17) . . ?
C22 C23 C62 131.78(18) . . ?
C11 C12 H12 126.4 . . ?
C13 C12 C11 107.22(16) . . ?
C13 C12 H12 126.4 . . ?
C11 C51 H51A 109.5 . . ?
C11 C51 H51B 109.5 . . ?
C11 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C41 C42 H42 126.4 . . ?
C43 C42 C41 107.20(17) . . ?
C43 C42 H42 126.4 . . ?
C41 C81 H81A 109.5 . . ?
C41 C81 H81B 109.5 . . ?
C41 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
N21 C21 C22 109.31(17) . . ?
N21 C21 C61 121.79(18) . . ?
C22 C21 C61 128.89(18) . . ?
N32 C33 C32 105.85(17) . . ?
N32 C33 C72 123.00(18) . . ?
C32 C33 C72 131.13(19) . . ?
C23 C22 C21 107.39(17) . . ?
C23 C22 H22 126.3 . . ?
C21 C22 H22 126.3 . . ?
N32 C3 C4 108.42(14) . . ?
N32 C3 H3 109.1 . . ?
N42 C3 N32 109.21(14) . . ?
N42 C3 C4 111.98(15) . . ?
N42 C3 H3 109.1 . . ?
C4 C3 H3 109.1 . . ?
N22 C1 N12 109.29(14) . . ?
N22 C1 C2 109.77(14) . . ?
N22 C1 H1 109.0 . . ?
N12 C1 C2 110.68(15) . . ?
N12 C1 H1 109.0 . . ?
C2 C1 H1 109.0 . . ?
C21 C61 H61A 109.5 . . ?
C21 C61 H61B 109.5 . . ?
C21 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N31 C31 C32 109.17(18) . . ?
N31 C31 C71 122.38(18) . . ?
C32 C31 C71 128.44(18) . . ?
N42 C43 C42 106.30(17) . . ?
N42 C43 C82 123.11(17) . . ?
C42 C43 C82 130.58(17) . . ?
C33 C32 C31 107.37(18) . . ?
C33 C32 H32 126.3 . . ?
C31 C32 H32 126.3 . . ?
C23 C62 H62A 109.5 . . ?
C23 C62 H62B 109.5 . . ?
C23 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C31 C71 H71A 109.5 . . ?
C31 C71 H71B 109.5 . . ?
C31 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C33 C72 H72A 109.5 . . ?
C33 C72 H72B 109.5 . . ?
C33 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C13 C52 H52A 109.5 . . ?
C13 C52 H52B 109.5 . . ?
C13 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C43 C82 H82A 109.5 . . ?
C43 C82 H82B 109.5 . . ?
C43 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
Cl2 C91 H91A 108.1 . . ?
Cl2 C91 H91B 108.1 . . ?
Cl2 C91 H91C 110.2 . . ?
Cl2 C91 H91D 110.2 . . ?
Cl2 C91 Cl3B 107.8(2) . . ?
Cl3A C91 Cl2 116.7(9) . . ?
Cl3A C91 H91A 108.1 . . ?
Cl3A C91 H91B 108.1 . . ?
H91A C91 H91B 107.3 . . ?
H91C C91 H91D 108.5 . . ?
Cl3B C91 H91C 110.1 . . ?
Cl3B C91 H91D 110.2 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 O3 1.9267(12) . ?
Ga1 O1 1.9256(12) . ?
Ga1 N11 2.0748(15) . ?
Ga1 N41 2.0411(15) . ?
Ga1 N31 2.0649(16) . ?
Ga1 N21 2.0452(16) . ?
Cl1 O5 1.4419(17) . ?
Cl1 O6 1.4418(19) . ?
Cl1 O8 1.4375(17) . ?
Cl1 O7 1.435(2) . ?
Cl2 C91 1.762(3) . ?
Cl3A C91 1.679(11) . ?
O3 C4 1.290(2) . ?
O1 C2 1.288(2) . ?
O4 C4 1.215(2) . ?
O2 C2 1.209(2) . ?
N11 N12 1.367(2) . ?
N11 C11 1.338(2) . ?
N41 N42 1.367(2) . ?
N41 C41 1.340(2) . ?
N31 N32 1.365(2) . ?
N31 C31 1.338(2) . ?
N22 N21 1.369(2) . ?
N22 C23 1.354(2) . ?
N22 C1 1.452(2) . ?
N12 C13 1.359(2) . ?
N12 C1 1.455(2) . ?
N21 C21 1.337(2) . ?
N32 C33 1.356(2) . ?
N32 C3 1.457(2) . ?
N42 C3 1.452(2) . ?
N42 C43 1.357(2) . ?
C41 C42 1.396(3) . ?
C41 C81 1.495(3) . ?
C4 C3 1.554(2) . ?
C11 C12 1.397(3) . ?
C11 C51 1.493(3) . ?
C2 C1 1.557(2) . ?
C13 C12 1.378(3) . ?
C13 C52 1.489(3) . ?
C23 C22 1.375(3) . ?
C23 C62 1.483(3) . ?
C12 H12 0.9300 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C42 H42 0.9300 . ?
C42 C43 1.371(3) . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C21 C22 1.395(3) . ?
C21 C61 1.490(3) . ?
C33 C32 1.378(3) . ?
C33 C72 1.488(3) . ?
C22 H22 0.9300 . ?
C3 H3 0.9800 . ?
C1 H1 0.9800 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C31 C32 1.394(3) . ?
C31 C71 1.493(3) . ?
C43 C82 1.489(3) . ?
C32 H32 0.9300 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C91 H91C 0.9700 . ?
C91 H91D 0.9700 . ?
C91 Cl3B 1.791(5) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ga1 O3 C4 O4 -164.33(15) . . . . ?
Ga1 O3 C4 C3 13.8(2) . . . . ?
Ga1 O1 C2 O2 175.76(15) . . . . ?
Ga1 O1 C2 C1 -3.8(2) . . . . ?
Ga1 N11 N12 C13 -171.31(12) . . . . ?
Ga1 N11 N12 C1 -1.05(19) . . . . ?
Ga1 N11 C11 C12 169.94(14) . . . . ?
Ga1 N11 C11 C51 -10.9(3) . . . . ?
Ga1 N41 N42 C3 8.07(19) . . . . ?
Ga1 N41 N42 C43 179.19(12) . . . . ?
Ga1 N41 C41 C42 -179.73(14) . . . . ?
Ga1 N41 C41 C81 0.1(3) . . . . ?
Ga1 N31 N32 C33 -170.55(12) . . . . ?
Ga1 N31 N32 C3 7.60(18) . . . . ?
Ga1 N31 C31 C32 168.17(14) . . . . ?
Ga1 N31 C31 C71 -12.5(3) . . . . ?
Ga1 N21 C21 C22 -170.13(13) . . . . ?
Ga1 N21 C21 C61 11.0(3) . . . . ?
O3 C4 C3 N32 -70.1(2) . . . . ?
O3 C4 C3 N42 50.5(2) . . . . ?
O1 C2 C1 N22 62.4(2) . . . . ?
O1 C2 C1 N12 -58.3(2) . . . . ?
O4 C4 C3 N32 108.20(19) . . . . ?
O4 C4 C3 N42 -131.24(18) . . . . ?
O2 C2 C1 N22 -117.17(19) . . . . ?
O2 C2 C1 N12 122.11(19) . . . . ?
N11 N12 C13 C12 -1.9(2) . . . . ?
N11 N12 C13 C52 178.25(16) . . . . ?
N11 N12 C1 N22 -62.73(19) . . . . ?
N11 N12 C1 C2 58.3(2) . . . . ?
N11 C11 C12 C13 -0.2(2) . . . . ?
N41 N42 C3 N32 58.52(19) . . . . ?
N41 N42 C3 C4 -61.6(2) . . . . ?
N41 N42 C43 C42 1.1(2) . . . . ?
N41 N42 C43 C82 179.79(16) . . . . ?
N41 C41 C42 C43 0.1(2) . . . . ?
N31 N32 C33 C32 -0.9(2) . . . . ?
N31 N32 C33 C72 -179.55(16) . . . . ?
N31 N32 C3 N42 -68.10(19) . . . . ?
N31 N32 C3 C4 54.17(19) . . . . ?
N31 C31 C32 C33 -0.3(2) . . . . ?
N22 N21 C21 C22 0.62(19) . . . . ?
N22 N21 C21 C61 -178.20(16) . . . . ?
N22 C23 C22 C21 -0.9(2) . . . . ?
N12 N11 C11 C12 -1.0(2) . . . . ?
N12 N11 C11 C51 178.20(17) . . . . ?
N12 C13 C12 C11 1.2(2) . . . . ?
N21 N22 C23 C22 1.33(19) . . . . ?
N21 N22 C23 C62 -178.49(15) . . . . ?
N21 N22 C1 N12 66.00(19) . . . . ?
N21 N22 C1 C2 -55.56(19) . . . . ?
N21 C21 C22 C23 0.2(2) . . . . ?
N32 N31 C31 C32 -0.3(2) . . . . ?
N32 N31 C31 C71 179.07(17) . . . . ?
N32 C33 C32 C31 0.7(2) . . . . ?
N42 N41 C41 C42 0.6(2) . . . . ?
N42 N41 C41 C81 -179.54(16) . . . . ?
C41 N41 N42 C3 -172.17(15) . . . . ?
C41 N41 N42 C43 -1.05(19) . . . . ?
C41 C42 C43 N42 -0.7(2) . . . . ?
C41 C42 C43 C82 -179.26(19) . . . . ?
C11 N11 N12 C13 1.8(2) . . . . ?
C11 N11 N12 C1 172.06(15) . . . . ?
C13 N12 C1 N22 105.4(2) . . . . ?
C13 N12 C1 C2 -133.58(18) . . . . ?
C23 N22 N21 Ga1 171.71(11) . . . . ?
C23 N22 N21 C21 -1.24(19) . . . . ?
C23 N22 C1 N12 -108.0(2) . . . . ?
C23 N22 C1 C2 130.46(18) . . . . ?
C51 C11 C12 C13 -179.26(19) . . . . ?
C81 C41 C42 C43 -179.81(19) . . . . ?
C33 N32 C3 N42 109.6(2) . . . . ?
C33 N32 C3 C4 -128.10(19) . . . . ?
C3 N32 C33 C32 -178.74(17) . . . . ?
C3 N32 C33 C72 2.6(3) . . . . ?
C3 N42 C43 C42 170.94(17) . . . . ?
C3 N42 C43 C82 -10.4(3) . . . . ?
C1 N22 N21 Ga1 -3.35(18) . . . . ?
C1 N22 N21 C21 -176.30(14) . . . . ?
C1 N22 C23 C22 175.65(17) . . . . ?
C1 N22 C23 C62 -4.2(3) . . . . ?
C1 N12 C13 C12 -170.69(17) . . . . ?
C1 N12 C13 C52 9.4(3) . . . . ?
C61 C21 C22 C23 178.88(18) . . . . ?
C31 N31 N32 C33 0.72(19) . . . . ?
C31 N31 N32 C3 178.87(15) . . . . ?
C43 N42 C3 N32 -110.7(2) . . . . ?
C43 N42 C3 C4 129.22(19) . . . . ?
C62 C23 C22 C21 178.91(18) . . . . ?
C71 C31 C32 C33 -179.55(19) . . . . ?
C72 C33 C32 C31 179.21(19) . . . . ?
C52 C13 C12 C11 -178.92(19) . . . . ?
